4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid

C16H21N3O2 — CID 65347629

IUPAC4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid
SMILESCc1nn(C(C)C)c(C)c1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21N3O2/c1-10(2)19-12(4)15(11(3)18-19)17-9-13-5-7-14(8-6-13)16(20)21/h5-8,10,17H,9H2,1-4H3,(H,20,21)
InChIKeyBHPGRVHUHIBUMR-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.39
Rot. Bonds5

About 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid

4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid (PubChem CID 65347629) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid
PubChem CID65347629
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid
SMILESCc1nn(C(C)C)c(C)c1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H21N3O2/c1-10(2)19-12(4)15(11(3)18-19)17-9-13-5-7-14(8-6-13)16(20)21/h5-8,10,17H,9H2,1-4H3,(H,20,21)
InChIKeyBHPGRVHUHIBUMR-UHFFFAOYSA-N
XLogP3.39
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 54866495
N-[(4-bromo-3-methylphenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 66472413
methyl 4-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]benzoate
CID 28664573
4-[[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]methyl]benzoic acid
CID 119165575
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
1-benzyl-3-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-1-methylurea
CID 60611272
4-[[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]methyl]benzoic acid
CID 63756783
N-[1-(4-ethylphenyl)ethyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 60933440
4-[[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]benzoic acid
CID 135610198
4-[[(6-propan-2-ylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 61240544
3-methyl-1-propan-2-ylindazole-6-carboxylic acid
CID 84724341

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid (CID 65347629) is 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid is Cc1nn(C(C)C)c(C)c1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid?
The InChIKey is BHPGRVHUHIBUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-10(2)19-12(4)15(11(3)18-19)17-9-13-5-7-14(8-6-13)16(20)21/h5-8,10,17H,9H2,1-4H3,(H,20,21).
What are the key properties of 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid?
4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 65347629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).